Basic information
- CAS
1949-20-8- Standard SMILES
CC[NH+](CC)CCc1nc(-c2ccccc2)no1.O=C([O-])CC(O)(CC(=O)O)C(=O)O- InChIKey
RBZIGQJSMCOHSS-UHFFFAOYSA-N- Molecular formula
- C20H27N3O8
- Average molar mass
- 437.4 g/mol
- Monoisotopic mass
- 437.17981483
Overview
See also: Oxolamine citrate (preferred).
Names & identifiers
- Preferred name
- Oxolamine dihydrogen citrate
- IUPAC
- 3-carboxy-3,5-dihydroxy-5-oxopentanoate;diethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]azanium
- English name
- 5-[2-(Diethylamino)ethyl]-3-phenyl-1,2,4-oxadiazole citrate salt
- Molecular formula
- C20H27N3O8
- Molecular weight
- 437.44
Names & synonyms
Oxolamine dihydrogen citrate3-carboxy-3,5-dihydroxy-5-oxopentanoate;diethyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]azaniumEINECS 217-760-6UNII-K5X4XBR6945-beta-Diethylaminoethyl-3-phenyl-1,2,4-oxadiazole citrate3-Phenyl-5-(beta-(diethylamino)ethyl)-1,2,4-oxadiazole citrate1,2,4-OXADIAZOLE, 5-(2-(DIETHYLAMINO)ETHYL)-3-PHENYL-, CITRATEAKOS026749941NSC 759304OXOLAMINE CITRATEAF-438 citrateOxolaminCitrate
Show more names
SKF-9976 citrateCITRATO OXOLAMINACITRATE OXOLAMINEOxolamine Citric AcidOXOLAMINE CITRATE SALTOxolamine citrate (SKF-9976
Database identifiers
- CAS
1949-20-8
Properties
Computed structural properties
- Topological polar surface area
- 178 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 467
Physicochemical properties
- Melting point
- 141 · 141-142 °C
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- color
- Crystals. Sltly sol in water and alc
- InChI
- 1S/C14H19N3O.C6H8O7/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
- InChIKey
- RBZIGQJSMCOHSS-UHFFFAOYSA-N
- SMILES
- OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCc1nc(no1)-c2ccccc2
- FDA UNII
- 5 X4XBR694 · K5X4XBR694
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- RO0720000
- Toxicity
- TDLo orl-rat: 15 g/kg/1Y-I:CAR EMPSAL 2,1,63 orl-rat LD50:1650 mg/kg BJPCAL 16,209,61
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesOxolamine Citrate, is a antiinflammatory drug used as a cough suppressant.
Upstream & downstream products
Upstream raw materials
Suppliers41 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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